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Compound Detail

CHEMBL4585158

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COc1cc(Nc2ccnc3ccc(C#N)cc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4585158
Phase Preclinical
Structure Type MOL
InChI Key AHESYZXOYPHUOT-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
3.88
ALogP
6
HBA
1
HBD
76.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17N3O3
MW 335.36
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.02

Activity Summary

Kd 5 meas. best 8.41
EC50 1 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-G-associated kinase
CHEMBL4355
 Kd 8.41 8.36 3.9 2
Serine/threonine-protein kinase NLK
CHEMBL5364
 Kd 7.54 7.54 29.0 1
Receptor-interacting serine/threonine-protein kinase 2
CHEMBL5014
 Kd 7.06 7.06 88.0 1
Atypical kinase COQ8A, mitochondrial
CHEMBL5550
 Kd 6.77 6.77 170.0 1
dengue virus type 2
CHEMBL613966
 EC50 6.12 6.12 760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-G-associated kinase Kd = 3.9 nM 8.41 Binding affinity to biotinylated human GAK (13 to 338 residues) expressed in Esc... 30768268
Cyclin-G-associated kinase Kd = 4.9 nM 8.31 Binding affinity to human wild type partial length GAK (G13 to Y338 residues) ex... 31129055
Serine/threonine-protein kinase NLK Kd = 29.0 nM 7.54 Binding affinity to biotinylated full length human NLK expressed in Escherichia ... 30768268
Receptor-interacting serine/threonine-protein kinase 2 Kd = 88.0 nM 7.06 Binding affinity to biotinylated human RIPK2 (1 to 310 residues) expressed in Es... 30768268
Atypical kinase COQ8A, mitochondrial Kd = 170.0 nM 6.77 Binding affinity to biotinylated full length human ADCK3 expressed in Escherichi... 30768268
dengue virus type 2 EC50 = 760.0 nM 6.12 Antiviral activity against DENV2 New Guinea C strain infected in Huh7 cells afte... 32631507

Literature References

PubMed DOI Target Context # Activities
30768268 10.1021/acs.jmedchem.8b01213 Serine/threonine-protein kinase NLK 1
30768268 10.1021/acs.jmedchem.8b01213 Cyclin-G-associated kinase 1
30768268 10.1021/acs.jmedchem.8b01213 Atypical kinase COQ8A, mitochondrial 1
30768268 10.1021/acs.jmedchem.8b01213 Receptor-interacting serine/threonine-protein kinase 2 1
31129055 10.1016/j.bmcl.2019.05.025 Cyclin-G-associated kinase 1
32631507 10.1016/j.bmcl.2020.127284 dengue virus type 2 1
32631507 10.1016/j.bmcl.2020.127284 Huh-7 1

Data from ChEMBL 36 via Core Engine